methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate

C12H20FNO3 — CID 100704915

IUPACmethyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate
SMILESCC[C@H](C)CC(=O)N1CC[C@@](F)(C(=O)OC)C1
InChIInChI=1S/C12H20FNO3/c1-4-9(2)7-10(15)14-6-5-12(13,8-14)11(16)17-3/h9H,4-8H2,1-3H3/t9-,12-/m0/s1
InChIKeyBVRDBKYRKGXQQL-CABZTGNLSA-N
MW245.29 g/mol
LogP1.54
Rot. Bonds4

About methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate

methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate (PubChem CID 100704915) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate
PubChem CID100704915
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Namemethyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate
SMILESCC[C@H](C)CC(=O)N1CC[C@@](F)(C(=O)OC)C1
InChIInChI=1S/C12H20FNO3/c1-4-9(2)7-10(15)14-6-5-12(13,8-14)11(16)17-3/h9H,4-8H2,1-3H3/t9-,12-/m0/s1
InChIKeyBVRDBKYRKGXQQL-CABZTGNLSA-N
XLogP1.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate (CID 100704915) is methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate is CC[C@H](C)CC(=O)N1CC[C@@](F)(C(=O)OC)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate?
The InChIKey is BVRDBKYRKGXQQL-CABZTGNLSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-4-9(2)7-10(15)14-6-5-12(13,8-14)11(16)17-3/h9H,4-8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 100704915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).